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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t62-t63-t64-t65/t65.abi
- output file -> t65.abo
- root for input files -> t65i
- root for output files -> t65o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 6
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 10
mpw = 348 nfft = 8000 nkpt = 10
================================================================================
P This job should need less than 3.971 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.064 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 145
mpw = 360 nfft = 8000 nkpt = 145
================================================================================
P This job should need less than 20.726 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 15.932 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.35460000E+01
ddb_ngqpt 2 2 2
ecut 2.00000000E+01 Hartree
eph_ngqpt_fine1 0 0 0
eph_ngqpt_fine2 16 16 16
eph_task1 1
eph_task2 -4
- fftalg 512
getddb1 0
getddb2 20
getden1 20
getden2 0
getdvdb1 0
getdvdb2 20
getwfk1 20
getwfk2 1
ibte_abs_tol1 -1.0000000000E+00
ibte_abs_tol2 1.0000000000E-03
ibte_alpha_mix1 7.0000000000E-01
ibte_alpha_mix2 6.0000000000E-01
ibte_niter1 100
ibte_niter2 50
ibte_prep1 0
ibte_prep2 1
iscf1 -2
iscf2 7
istwfk2 2 0 0 0 0 0 0 0 3 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
jdtset 1 2
kpt1 -4.37500000E-01 6.25000000E-02 0.00000000E+00
-4.37500000E-01 1.25000000E-01 0.00000000E+00
4.37500000E-01 3.12500000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
-4.37500000E-01 1.25000000E-01 6.25000000E-02
-4.37500000E-01 1.87500000E-01 6.25000000E-02
-3.75000000E-01 1.87500000E-01 6.25000000E-02
-3.12500000E-01 2.50000000E-01 6.25000000E-02
-2.50000000E-01 3.12500000E-01 6.25000000E-02
4.37500000E-01 3.75000000E-01 6.25000000E-02
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
6.25000000E-02 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
1.87500000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.12500000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
4.37500000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
6.25000000E-02 6.25000000E-02 0.00000000E+00
1.25000000E-01 6.25000000E-02 0.00000000E+00
1.87500000E-01 6.25000000E-02 0.00000000E+00
2.50000000E-01 6.25000000E-02 0.00000000E+00
3.12500000E-01 6.25000000E-02 0.00000000E+00
4.37500000E-01 6.25000000E-02 0.00000000E+00
5.00000000E-01 6.25000000E-02 0.00000000E+00
-4.37500000E-01 6.25000000E-02 0.00000000E+00
-3.75000000E-01 6.25000000E-02 0.00000000E+00
-3.12500000E-01 6.25000000E-02 0.00000000E+00
-2.50000000E-01 6.25000000E-02 0.00000000E+00
-1.87500000E-01 6.25000000E-02 0.00000000E+00
-1.25000000E-01 6.25000000E-02 0.00000000E+00
-6.25000000E-02 6.25000000E-02 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
1.87500000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.12500000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
4.37500000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-4.37500000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 1.25000000E-01 0.00000000E+00
-3.12500000E-01 1.25000000E-01 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.87500000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 0.00000000E+00
1.87500000E-01 1.87500000E-01 0.00000000E+00
2.50000000E-01 1.87500000E-01 0.00000000E+00
3.12500000E-01 1.87500000E-01 0.00000000E+00
3.75000000E-01 1.87500000E-01 0.00000000E+00
4.37500000E-01 1.87500000E-01 0.00000000E+00
5.00000000E-01 1.87500000E-01 0.00000000E+00
-4.37500000E-01 1.87500000E-01 0.00000000E+00
-3.75000000E-01 1.87500000E-01 0.00000000E+00
-3.12500000E-01 1.87500000E-01 0.00000000E+00
-2.50000000E-01 1.87500000E-01 0.00000000E+00
-1.87500000E-01 1.87500000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.12500000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptopt1 0
kptopt2 1
kptrlatt 16 0 0 0 16 0 0 0 16
kptrlen1 3.00000000E+01
kptrlen2 7.74219091E+01
P mkmem1 10
P mkmem2 145
natom 1
nband1 20
nband2 20
nbdbuf1 2
nbdbuf2 0
ndtset 2
ngfft 20 20 20
nkpt1 10
nkpt2 145
nsym 48
ntypat 1
occ2 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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prtocc : prtvol=0, do not print more k-points.
occopt 3
optdriver1 0
optdriver2 7
rprim 4.1905837556E+00 0.0000000000E+00 2.4194346594E+00
1.3968612519E+00 3.9509202543E+00 2.4194346594E+00
0.0000000000E+00 0.0000000000E+00 4.8388693187E+00
sigma_erange1 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange2 -7.34986508E-03 -7.34986508E-03 Hartree
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolwfr 1.00000000E-10
tmesh 0.00000000E+00 3.00000000E+02 2.00000000E+00
typat 1
wtk1 0.00586 0.00586 0.00586 0.00146 0.00586 0.01172
0.01172 0.01172 0.00586 0.00586
wtk2 0.00024 0.00195 0.00195 0.00195 0.00195 0.00195
0.00195 0.00195 0.00098 0.00146 0.00586 0.00586
0.00586 0.00586 0.00586 0.00586 0.00586 0.00586
0.00586 0.00586 0.00586 0.00586 0.00293 0.00146
0.00586 0.00586 0.00586 0.00586 0.00586 0.00586
0.00586 0.00586 0.00586 0.00586 0.00586 0.00293
0.00146 0.00586 0.00586 0.00586 0.00586 0.00586
0.00586 0.00586 0.00586 0.00586 0.00293 0.00146
0.00586 0.00586
outvars : Printing only first 50 k-points.
znucl 29.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 10, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 348, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 20.
mkfilename : getden/=0, take file _DEN from output of DATASET 20.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.1905838 0.0000000 2.4194347 G(1)= 0.2386302 -0.0843685 0.0000000
R(2)= 1.3968613 3.9509203 2.4194347 G(2)= 0.0000000 0.2531056 0.0000000
R(3)= 0.0000000 0.0000000 4.8388693 G(3)= -0.1193151 -0.0843685 0.2066598
Unit cell volume ucvol= 8.0115525E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05308
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/29cu.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/29cu.1.hgh
- Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
- 29.00000 1.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.5800000
cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.8432830; h11s= 0.9757870; h22s= -0.8220700; h33s= -0.1332370
rrp = 1.0895430; h11p= 0.0245800; h22p= -0.2490010; h33p= 0.0000000
k11p= 0.0107920; k22p= -0.0067340; k33p= 0.0000000
rrd = 1.2916020; h11d= -0.0652920; h22d= 0.0000000; h33d= 0.0000000
k11d= -0.0007300; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 2.11366354
--- l ekb(1:nproj) -->
0 -1.885841 -0.261866 2.191243
1 -3.100131 0.657149
2 -5.551698
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t65o_DS20_WFK
================================================================================
prteigrs : about to open file t65o_DS1_EIG
Non-SCF case, kpt 1 ( -0.43750 0.06250 0.00000), residuals and eigenvalues=
9.73E-12 2.40E-11 5.07E-12 3.06E-13 4.58E-13 2.07E-13 7.40E-12 2.90E-13
1.53E-12 6.33E-11 1.13E-11 8.84E-11 1.89E-11 7.44E-11 8.82E-11 4.60E-11
8.38E-11 5.40E-11 9.31E-10 1.29E-09
-1.4162E-01 2.0268E-03 7.3713E-01 8.1804E-01 9.0138E-01 9.3075E-01
1.0374E+00 1.1744E+00 1.5735E+00 1.6173E+00 1.7226E+00 1.8093E+00
1.8931E+00 1.9703E+00 2.3203E+00 2.4201E+00 2.5310E+00 2.5496E+00
2.6202E+00 2.6366E+00
Non-SCF case, kpt 2 ( -0.43750 0.12500 0.00000), residuals and eigenvalues=
1.47E-12 4.22E-11 2.80E-11 5.62E-11 1.39E-13 1.58E-11 6.28E-13 3.07E-12
2.12E-11 3.92E-12 1.74E-11 4.67E-11 9.34E-12 8.81E-12 9.04E-11 1.60E-11
7.11E-11 2.29E-11 5.84E-06 1.26E-05
-1.0236E-01 -1.0777E-02 6.1464E-01 7.5241E-01 8.5928E-01 1.0215E+00
1.1403E+00 1.2538E+00 1.5184E+00 1.5586E+00 1.6729E+00 1.9308E+00
1.9497E+00 2.0315E+00 2.2594E+00 2.4946E+00 2.5164E+00 2.5223E+00
2.6744E+00 2.6809E+00
Non-SCF case, kpt 3 ( 0.43750 0.31250 0.00000), residuals and eigenvalues=
3.98E-13 2.86E-12 3.28E-12 9.28E-12 1.02E-11 3.86E-12 7.50E-13 2.84E-11
1.11E-12 5.61E-11 8.17E-11 1.96E-12 2.49E-11 1.05E-11 6.53E-12 5.27E-11
8.65E-12 9.43E-11 8.93E-11 1.63E-08
-1.6109E-01 3.2305E-01 3.8591E-01 5.9787E-01 6.7036E-01 9.1282E-01
1.4439E+00 1.5248E+00 1.6831E+00 1.8356E+00 1.8487E+00 1.8744E+00
1.9082E+00 1.9139E+00 1.9983E+00 2.1050E+00 2.2964E+00 2.3139E+00
2.5111E+00 2.7190E+00
Non-SCF case, kpt 4 ( 0.37500 0.37500 0.00000), residuals and eigenvalues=
8.12E-13 1.05E-11 8.48E-12 2.50E-11 2.51E-11 5.25E-11 6.14E-11 6.14E-11
8.00E-12 6.43E-11 4.58E-11 4.58E-11 6.42E-12 3.40E-12 7.17E-11 7.17E-11
3.64E-12 4.56E-11 3.06E-08 3.85E-02
-1.7598E-01 3.4180E-01 5.0008E-01 5.8613E-01 5.8613E-01 8.2436E-01
1.6389E+00 1.6389E+00 1.6425E+00 1.7569E+00 1.8737E+00 1.8737E+00
1.8851E+00 1.9001E+00 2.0647E+00 2.0647E+00 2.0797E+00 2.1644E+00
2.6680E+00 2.7993E+00
Non-SCF case, kpt 5 ( -0.43750 0.12500 0.06250), residuals and eigenvalues=
1.86E-11 3.94E-12 1.39E-12 1.27E-11 6.29E-13 1.84E-11 2.76E-11 2.23E-13
5.16E-12 5.77E-12 3.78E-12 8.09E-12 4.92E-13 7.62E-11 5.70E-12 2.62E-11
2.05E-11 1.60E-11 8.58E-11 7.46E-11
-9.4568E-02 -3.0620E-02 6.6681E-01 7.2851E-01 9.1730E-01 9.5556E-01
1.1374E+00 1.2164E+00 1.5250E+00 1.5965E+00 1.7431E+00 1.8057E+00
1.9459E+00 2.0145E+00 2.3672E+00 2.3925E+00 2.5479E+00 2.5712E+00
2.6222E+00 2.6229E+00
Non-SCF case, kpt 6 ( -0.43750 0.18750 0.06250), residuals and eigenvalues=
9.66E-12 5.05E-13 2.22E-12 2.98E-11 6.91E-11 3.88E-13 5.67E-11 1.77E-11
7.23E-11 3.38E-11 5.56E-11 5.06E-11 8.72E-11 3.73E-11 6.16E-11 8.29E-11
1.33E-11 8.14E-11 5.16E-05 3.76E-04
-8.7170E-02 5.4556E-03 5.5903E-01 6.6038E-01 8.8467E-01 1.0339E+00
1.2497E+00 1.2934E+00 1.4156E+00 1.5737E+00 1.7536E+00 1.8341E+00
2.0166E+00 2.1662E+00 2.2696E+00 2.3265E+00 2.4664E+00 2.5456E+00
2.6694E+00 2.7587E+00
Non-SCF case, kpt 7 ( -0.37500 0.18750 0.06250), residuals and eigenvalues=
1.05E-13 8.57E-11 2.04E-11 1.03E-13 1.18E-13 3.08E-13 2.41E-12 4.04E-12
3.96E-12 7.73E-11 1.65E-11 3.52E-11 1.98E-11 1.03E-11 7.59E-12 4.22E-11
2.10E-11 8.68E-11 2.59E-08 3.16E-04
-1.1139E-01 3.4098E-02 5.4212E-01 6.8109E-01 9.0945E-01 1.0119E+00
1.2324E+00 1.3172E+00 1.4269E+00 1.5380E+00 1.6774E+00 1.9364E+00
2.0408E+00 2.1252E+00 2.1710E+00 2.4377E+00 2.4605E+00 2.5673E+00
2.6532E+00 2.7696E+00
Non-SCF case, kpt 8 ( -0.31250 0.25000 0.06250), residuals and eigenvalues=
9.07E-13 4.62E-13 5.58E-11 4.03E-13 8.90E-12 5.84E-13 2.72E-11 5.06E-11
1.94E-12 6.80E-13 1.15E-11 8.43E-11 4.43E-11 5.69E-11 1.65E-11 4.92E-11
5.02E-11 6.05E-11 4.00E-11 7.30E-05
-1.3238E-01 1.3151E-01 4.1198E-01 6.5883E-01 8.9591E-01 1.0901E+00
1.2669E+00 1.3390E+00 1.4720E+00 1.4799E+00 1.6384E+00 1.9243E+00
2.1017E+00 2.1450E+00 2.3154E+00 2.3396E+00 2.5301E+00 2.5342E+00
2.5481E+00 2.7357E+00
Non-SCF case, kpt 9 ( -0.25000 0.31250 0.06250), residuals and eigenvalues=
3.92E-12 3.92E-11 5.05E-11 7.19E-13 6.61E-13 1.02E-11 5.68E-12 1.23E-12
7.12E-11 4.49E-11 3.46E-12 6.80E-12 9.41E-12 5.81E-11 3.59E-11 6.07E-11
3.96E-11 8.73E-11 6.48E-11 1.69E-07
-1.3975E-01 2.0437E-01 3.2821E-01 6.5170E-01 8.9078E-01 1.1579E+00
1.2100E+00 1.3744E+00 1.4156E+00 1.5483E+00 1.6876E+00 1.7748E+00
2.1965E+00 2.2345E+00 2.3071E+00 2.3371E+00 2.5190E+00 2.5254E+00
2.5443E+00 2.6189E+00
Non-SCF case, kpt 10 ( 0.43750 0.37500 0.06250), residuals and eigenvalues=
7.37E-11 3.55E-12 3.91E-13 7.45E-12 1.16E-13 2.06E-11 9.11E-11 5.32E-13
3.39E-12 2.60E-12 5.48E-11 6.39E-11 7.62E-12 8.23E-11 4.41E-11 5.35E-11
3.91E-12 4.62E-11 2.41E-08 1.26E-03
-1.6854E-01 3.4500E-01 4.1942E-01 5.5525E-01 6.7920E-01 8.6525E-01
1.4707E+00 1.6425E+00 1.7070E+00 1.7719E+00 1.7911E+00 1.8560E+00
1.9305E+00 1.9885E+00 1.9985E+00 2.0712E+00 2.1366E+00 2.3002E+00
2.5912E+00 2.7277E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.1905838, 0.0000000, 2.4194347, ]
- [ 1.3968613, 3.9509203, 2.4194347, ]
- [ 0.0000000, 0.0000000, 4.8388693, ]
lattice_lengths: [ 4.83887, 4.83887, 4.83887, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.0115525E+01
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.427E-11, diffor: 0.000E+00, }
etotal : -5.02699248E-01
entropy : 0.00000000E+00
fermie : -1.30632292E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Cu]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.33744640
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.328E-12; max= 94.274E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t65o_DS1_EIG
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 20, wtk= 0.00586, kpt= -0.4375 0.0625 0.0000 (reduced coord)
-0.14162 0.00203 0.73713 0.81804 0.90138 0.93075 1.03743 1.17436
1.57353 1.61734 1.72262 1.80926 1.89308 1.97035 2.32030 2.42014
2.53096 2.54965 2.62015 2.63661
kpt# 2, nband= 20, wtk= 0.00586, kpt= -0.4375 0.1250 0.0000 (reduced coord)
-0.10236 -0.01078 0.61464 0.75241 0.85928 1.02149 1.14031 1.25384
1.51843 1.55857 1.67286 1.93083 1.94970 2.03146 2.25940 2.49462
2.51642 2.52230 2.67441 2.68085
kpt# 3, nband= 20, wtk= 0.00586, kpt= 0.4375 0.3125 0.0000 (reduced coord)
-0.16109 0.32305 0.38591 0.59787 0.67036 0.91282 1.44388 1.52477
1.68310 1.83560 1.84870 1.87439 1.90819 1.91389 1.99827 2.10496
2.29639 2.31385 2.51112 2.71900
kpt# 4, nband= 20, wtk= 0.00146, kpt= 0.3750 0.3750 0.0000 (reduced coord)
-0.17598 0.34180 0.50008 0.58613 0.58613 0.82436 1.63886 1.63886
1.64255 1.75693 1.87368 1.87368 1.88505 1.90011 2.06475 2.06475
2.07975 2.16437 2.66797 2.79925
kpt# 5, nband= 20, wtk= 0.00586, kpt= -0.4375 0.1250 0.0625 (reduced coord)
-0.09457 -0.03062 0.66681 0.72851 0.91730 0.95556 1.13741 1.21635
1.52498 1.59648 1.74312 1.80566 1.94586 2.01451 2.36720 2.39250
2.54792 2.57123 2.62217 2.62293
kpt# 6, nband= 20, wtk= 0.01172, kpt= -0.4375 0.1875 0.0625 (reduced coord)
-0.08717 0.00546 0.55903 0.66038 0.88467 1.03394 1.24969 1.29336
1.41561 1.57366 1.75358 1.83408 2.01659 2.16623 2.26965 2.32654
2.46642 2.54557 2.66937 2.75871
kpt# 7, nband= 20, wtk= 0.01172, kpt= -0.3750 0.1875 0.0625 (reduced coord)
-0.11139 0.03410 0.54212 0.68109 0.90945 1.01191 1.23235 1.31715
1.42688 1.53804 1.67738 1.93643 2.04076 2.12523 2.17098 2.43768
2.46048 2.56733 2.65324 2.76956
kpt# 8, nband= 20, wtk= 0.01172, kpt= -0.3125 0.2500 0.0625 (reduced coord)
-0.13238 0.13151 0.41198 0.65883 0.89591 1.09006 1.26693 1.33896
1.47203 1.47991 1.63843 1.92435 2.10171 2.14497 2.31543 2.33963
2.53009 2.53421 2.54805 2.73569
kpt# 9, nband= 20, wtk= 0.00586, kpt= -0.2500 0.3125 0.0625 (reduced coord)
-0.13975 0.20437 0.32821 0.65170 0.89078 1.15787 1.21000 1.37440
1.41561 1.54834 1.68758 1.77480 2.19649 2.23445 2.30710 2.33705
2.51895 2.52541 2.54431 2.61894
kpt# 10, nband= 20, wtk= 0.00586, kpt= 0.4375 0.3750 0.0625 (reduced coord)
-0.16854 0.34500 0.41942 0.55525 0.67920 0.86525 1.47075 1.64254
1.70697 1.77193 1.79108 1.85596 1.93050 1.98848 1.99853 2.07124
2.13660 2.30019 2.59122 2.72770
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 145, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 360, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 7, eph_task: -4, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddb/=0, take file _DDB from output of DATASET 20.
mkfilename : getdvdb/=0, take file _DVDB from output of DATASET 20.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
- Reading GS states from WFK file: t65o_DS1_WFK
- Reading DDB from file: t65o_DS20_DDB
- Reading DVDB from file: t65o_DS20_DVDB
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.1905838 0.0000000 2.4194347 G(1)= 0.2386302 -0.0843685 0.0000000
R(2)= 1.3968613 3.9509203 2.4194347 G(2)= 0.0000000 0.2531056 0.0000000
R(3)= 0.0000000 0.0000000 4.8388693 G(3)= -0.1193151 -0.0843685 0.2066598
Unit cell volume ucvol= 8.0115525E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Cu
DDB file with 3 blocks has been read.
- Cannot find dielectric tensor and Born effective charges in DDB file: t65o_DS20_DDB
Values initialized with zeros.
- Cannot find quadrupole tensor in DDB file: t65o_DS20_DDB
Values initialized with zeros.
Homogeneous q point set in the B.Z.
Grid q points : 8
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
The interatomic forces have been obtained
Average speed of sound partial sums: -0.4714031653E-03 (at units)
- = -1.0313 [km/s]
Debye frequency from partial sums: -0.4262233754E-03 (Ha)
- = -0.2804415090E+01 (THz)
-Debye temperature from partial sums: -0.1345905372E+03 (K)
- Writing phonon DOS to netcdf file: t65o_DS2_PHDOS.nc
--------------------------------------------------------------------------------
=== Gaps, band edges and relative position wrt Fermi level ===
Indirect band gap semiconductor
Fundamental gap: -4.950 (eV)
VBM: 3.655 (eV) at k: [-2.5000E-01, 5.0000E-01, 2.5000E-01]
CBM: -1.295 (eV) at k: [ 5.0000E-01, 0.0000E+00, 0.0000E+00]
Direct gap: 0.000 (eV) at k: [-2.5000E-01, 5.0000E-01, 2.5000E-01]
Position of CBM/VBM with respect to the Fermi level:
Notations: mu_e = Fermi level, D_v = (mu_e - VBM), D_c = (CBM - mu_e)
T(K) kT (eV) mu_e (eV) D_v (eV) D_c (eV)
0.0 0.000 -4.048 -7.703 2.753
300.0 0.026 -4.054 -7.709 2.759
Number of bands in e-ph self-energy sum: 1
From bsum_start: 1 to bsum_stop: 1
Symsigma: 1 Timrev: 1
Method for q-space integration: Tetrahedron method
Tolerance for integration weights < 1.000000E-12 1.000000E-12
eph_phwinfact: 1.10
Only the Imaginary part of Sigma will be computed.
Number of frequencies along the real axis: 0 , Step: 0.000 [eV]
Number of frequency in generalized Eliashberg functions: 0
Number of temperatures: 2 From: 0.000000E+00 to 3.000000E+02 [K]
Ab-initio q-mesh from DDB file: [2, 2, 2]
Q-mesh used for self-energy integration [ngqpt]: [16, 16, 16]
Number of q-points in the IBZ: 145
asr: 1 chneut: 1
dipdip: 1 symdynmat: 1
Number of k-points for self-energy corrections: 6
sigma_erange: -0.200 -0.200 (eV)
Including all final {mk+q} states inside energy window: [***** ***** ] [eV]
List of k-points for self-energy corrections:
1 1 [ 4.3750E-01, 0.0000E+00, 0.0000E+00] 1 1
2 1 [-4.3750E-01, 6.2500E-02, 0.0000E+00] 1 1
3 1 [ 5.0000E-01, 1.8750E-01, 0.0000E+00] 1 1
4 1 [ 5.0000E-01, 1.2500E-01, 6.2500E-02] 1 1
5 1 [ 5.0000E-01, 2.5000E-01, 6.2500E-02] 1 1
6 1 [ 5.0000E-01, 3.1250E-01, 1.2500E-01] 1 1
=== MPI parallelism ===
P Allocating and summing bands from my_bsum_start: 1 up to my_bsum_stop: 1
P Number of CPUs for parallelism over perturbations: 1
P Number of perturbations treated by this CPU: 3
P Number of CPUs for parallelism over q-points: 1
P Number of q-points in the IBZ treated by this proc: 145 of 145
P Number of CPUs for parallelism over bands: 1
P Number of CPUs for parallelism over spins: 1
P Number of CPUs for parallelism over k-points: 1
P Number of k-point in Sigma_nk treated by this proc: 6 of 6
Cannot find eph_ngqpt_fine q-points in DVDB --> Activating Fourier interpolation.
================================================================================
Final results in eV.
Notations:
eKS: Kohn-Sham energy. eQP: quasi-particle energy.
eQP - eKS: Difference between the QP and the KS energy.
SE1(eKS): Real part of the self-energy computed at the KS energy, SE2 for imaginary part.
Z(eKS): Renormalization factor.
FAN: Real part of the Fan term at eKS. DW: Debye-Waller term.
DeKS: KS energy difference between this band and band-1, DeQP same meaning but for eQP.
OTMS: On-the-mass-shell approximation with eQP ~= eKS + Sigma(omega=eKS)
TAU(eKS): Lifetime in femtoseconds computed at the KS energy.
mu_e: Fermi level for given (T, nelect)
K-point: [ 4.3750E-01, 0.0000E+00, 0.0000E+00], T: 0.0 [K], mu_e: -4.048
B eKS SE2(eKS) TAU(eKS) DeKS
1 -3.854 0.000 999999.0 0.000
============================================================================================
K-point: [ 4.3750E-01, 0.0000E+00, 0.0000E+00], T: 300.0 [K], mu_e: -4.054
B eKS SE2(eKS) TAU(eKS) DeKS
1 -3.854 0.000 999999.0 0.000
============================================================================================
K-point: [-4.3750E-01, 6.2500E-02, 0.0000E+00], T: 0.0 [K], mu_e: -4.048
B eKS SE2(eKS) TAU(eKS) DeKS
1 -3.854 0.000 2683.1 0.000
============================================================================================
K-point: [-4.3750E-01, 6.2500E-02, 0.0000E+00], T: 300.0 [K], mu_e: -4.054
B eKS SE2(eKS) TAU(eKS) DeKS
1 -3.854 0.001 522.3 0.000
============================================================================================
K-point: [ 5.0000E-01, 1.8750E-01, 0.0000E+00], T: 0.0 [K], mu_e: -4.048
B eKS SE2(eKS) TAU(eKS) DeKS
1 -3.880 0.000 999999.0 0.000
============================================================================================
K-point: [ 5.0000E-01, 1.8750E-01, 0.0000E+00], T: 300.0 [K], mu_e: -4.054
B eKS SE2(eKS) TAU(eKS) DeKS
1 -3.880 0.000 999999.0 0.000
============================================================================================
K-point: [ 5.0000E-01, 1.2500E-01, 6.2500E-02], T: 0.0 [K], mu_e: -4.048
B eKS SE2(eKS) TAU(eKS) DeKS
1 -4.158 0.000 999999.0 0.000
============================================================================================
K-point: [ 5.0000E-01, 1.2500E-01, 6.2500E-02], T: 300.0 [K], mu_e: -4.054
B eKS SE2(eKS) TAU(eKS) DeKS
1 -4.158 0.000 999999.0 0.000
============================================================================================
K-point: [ 5.0000E-01, 2.5000E-01, 6.2500E-02], T: 0.0 [K], mu_e: -4.048
B eKS SE2(eKS) TAU(eKS) DeKS
1 -4.144 0.000 999999.0 0.000
============================================================================================
K-point: [ 5.0000E-01, 2.5000E-01, 6.2500E-02], T: 300.0 [K], mu_e: -4.054
B eKS SE2(eKS) TAU(eKS) DeKS
1 -4.144 0.000 999999.0 0.000
============================================================================================
K-point: [ 5.0000E-01, 3.1250E-01, 1.2500E-01], T: 0.0 [K], mu_e: -4.048
B eKS SE2(eKS) TAU(eKS) DeKS
1 -4.048 0.000 999999.0 0.000
============================================================================================
K-point: [ 5.0000E-01, 3.1250E-01, 1.2500E-01], T: 300.0 [K], mu_e: -4.054
B eKS SE2(eKS) TAU(eKS) DeKS
1 -4.048 0.000 999999.0 0.000
============================================================================================
Entering IBTE driver.
- Reading SERTA lifetimes and e-ph scattering operator from: t65o_DS2_SIGEPH.nc
=== Computation of DOS, VV_DOS and VVTAU_DOS ===
Linear tetrahedron method.
Mesh step: 27.2 (meV) with npts: 4079
From emin: -11.9 to emax: 99.1 (eV)
Number of k-points in the IBZ: 145
Fermi level: -3.93798533E+00 (eV)
Total electron DOS at Fermi level in states/eV: 2.11107940E-01
Total number of electrons at eF: 1.0
Transport (RTA) calculation results:
Conductivity [Siemens cm^-1] using SERTA approximation
Temperature (K) xx yy zz
0.00 -0.000000E+00 -0.000000E+00 -0.000000E+00
300.00 0.458203E+06 0.458203E+06 0.458203E+06
Resistivity [micro-Ohm cm] using SERTA approximation
Temperature (K) xx yy zz
0.00 0.000000E+00 0.000000E+00 0.000000E+00
300.00 0.218244E+01 0.218244E+01 0.218244E+01
Conductivity [Siemens cm^-1] using MRTA approximation
Temperature (K) xx yy zz
0.00 -0.000000E+00 -0.000000E+00 -0.000000E+00
300.00 0.372678E+06 0.372678E+06 0.372678E+06
Resistivity [micro-Ohm cm] using MRTA approximation
Temperature (K) xx yy zz
0.00 0.000000E+00 0.000000E+00 0.000000E+00
300.00 0.268328E+01 0.268328E+01 0.268328E+01
- Writing RTA transport results to: t65o_DS2_RTA.nc
- Writing IBTE transport results to: t65o_DS2_RTA.nc
Conductivity [Siemens cm^-1] using IBTE
Temperature (K) xx yy zz Converged
0.00 0.000000E+00 0.000000E+00 0.000000E+00 yes
300.00 0.119153E+05 0.119153E+05 0.119153E+05 yes
Resistivity [micro-Ohm cm] using IBTE
Temperature (K) xx yy zz Converged
0.00 0.000000E+00 0.000000E+00 0.000000E+00 yes
300.00 0.839254E+02 0.839254E+02 0.839254E+02 yes
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.35460000E+01
ddb_ngqpt 2 2 2
ecut 2.00000000E+01 Hartree
eph_ngqpt_fine1 0 0 0
eph_ngqpt_fine2 16 16 16
eph_task1 1
eph_task2 -4
etotal2 0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getddb1 0
getddb2 20
getden1 20
getden2 0
getdvdb1 0
getdvdb2 20
getwfk1 20
getwfk2 1
ibte_abs_tol1 -1.0000000000E+00
ibte_abs_tol2 1.0000000000E-03
ibte_alpha_mix1 7.0000000000E-01
ibte_alpha_mix2 6.0000000000E-01
ibte_niter1 100
ibte_niter2 50
ibte_prep1 0
ibte_prep2 1
iscf1 -2
iscf2 7
jdtset 1 2
kptopt1 0
kptopt2 1
kptrlatt 16 0 0 0 16 0 0 0 16
kptrlen1 3.00000000E+01
kptrlen2 7.74219091E+01
P mkmem1 10
P mkmem2 145
natom 1
nband1 20
nband2 20
nbdbuf1 2
nbdbuf2 0
ndtset 2
ngfft 20 20 20
nkpt1 10
nkpt2 145
nsym 48
ntypat 1
occ2 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 3
optdriver1 0
optdriver2 7
rprim 4.1905837556E+00 0.0000000000E+00 2.4194346594E+00
1.3968612519E+00 3.9509202543E+00 2.4194346594E+00
0.0000000000E+00 0.0000000000E+00 4.8388693187E+00
sigma_erange1 0.00000000E+00 0.00000000E+00 Hartree
sigma_erange2 -7.34986508E-03 -7.34986508E-03 Hartree
spgroup 225
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolwfr 1.00000000E-10
tmesh 0.00000000E+00 3.00000000E+02 2.00000000E+00
typat 1
znucl 29.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 8.5 wall= 8.6
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 13 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.5 wall= 8.6
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